NaMnVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010366403 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaMnVAs2(O4F)2

Alex-ID

agm010366403

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

402.05

Å³

Cell a

5.4868

Cell b

7.5615

Cell c

10.7719

α angle

106.54

β angle

95.73

γ angle

106.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaMnVAs2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0301

eV/atom

Formation energy

-2.1534

eV/atom

Corrected total energy

-207.4275

Raw total energy

-189.4652

Electronic Structure

Indirect band gap

1.1736

Direct band gap

1.1736

DOS at Fermi level

-0.0034

Total magnetisation

9.9928

μB

Additional Information

Prototype ID

ABCD2E2F8_9_spg2

Decomposition

NaV(OF)2 Mn(AsO3)2

Computed at

2024-07-31 21:15:30.060205

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010366403).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010366403
data_agm010366403
_cell_length_a     5.48676
_cell_length_b     7.56148
_cell_length_c     10.77192
_cell_angle_alpha  106.53581
_cell_angle_beta   95.72532
_cell_angle_gamma  106.77808
_cell_volume       402.04721
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.86763 0.54605 0.78384 1.00000
  Na2 Na 0.13237 0.45395 0.21616 1.00000
  Mn1 Mn 0.77068 0.75337 0.25174 1.00000
  Mn2 Mn 0.22932 0.24663 0.74826 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.87850 0.21027 0.47194 1.00000
  As2 As 0.40342 0.71151 0.97940 1.00000
  As3 As 0.59658 0.28849 0.02060 1.00000
  As4 As 0.12150 0.78973 0.52806 1.00000
  O1 O 0.62506 0.29189 0.43330 1.00000
  O2 O 0.45364 0.75078 0.14603 1.00000
  O3 O 0.20877 0.83541 0.93433 1.00000
  O4 O 0.75678 0.96295 0.40017 1.00000
  O5 O 0.31108 0.22930 0.07855 1.00000
  O6 O 0.93997 0.27322 0.64194 1.00000
  O7 O 0.21601 0.47238 0.89385 1.00000
  O8 O 0.86374 0.67454 0.58875 1.00000
  O9 O 0.13626 0.32546 0.41125 1.00000
  O10 O 0.78399 0.52762 0.10615 1.00000
  O11 O 0.06003 0.72678 0.35806 1.00000
  O12 O 0.68892 0.77070 0.92145 1.00000
  O13 O 0.24322 0.03705 0.59983 1.00000
  O14 O 0.79123 0.16459 0.06567 1.00000
  O15 O 0.54636 0.24922 0.85397 1.00000
  O16 O 0.37494 0.70811 0.56670 1.00000
  F1 F 0.52439 0.55870 0.33737 1.00000
  F2 F 0.98855 0.05611 0.84091 1.00000
  F3 F 0.01145 0.94389 0.15909 1.00000
  F4 F 0.47561 0.44130 0.66263 1.00000

Get direct link